2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane

C151H137N11O12S5 — CID 158378769

About 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane

2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane (PubChem CID 158378769) has the molecular formula C151H137N11O12S5 and a molecular weight of 2458.16 g/mol. Its IUPAC name is 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane.

Molecular Properties

• Compound Name: 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane
• PubChem CID: 158378769
• Molecular Formula: C151H137N11O12S5
• Molecular Weight: 2458.16 g/mol
• Exact Mass: 2455.91
• IUPAC Name: 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane
• SMILES: C.CCC(=O)OCC#N.CCN(CC)c1ccc(C=O)c(O)c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(-c5ccccc5)c(-c5ccccc5)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Nc1ccccc1S
• InChI: InChI=1S/C44H34N2O2S.2C32H26N2O2S.C20H18N2O2S.C11H15NO2.C6H7NS.C5H7NO2.CH4/c1-3-46(4-2)34-26-25-33-27-35(44(47)48-36(33)28-34)43-45-41-39(31-21-13-7-14-22-31)37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)40(42(41)49-43)32-23-15-8-16-24-32;1-3-34(4-2)24-16-15-23-17-27(32(35)36-29(23)18-24)31-33-28-19-25(21-11-7-5-8-12-21)26(20-30(28)37-31)22-13-9-6-10-14-22;1-3-34(4-2)24-16-15-23-19-27(32(35)36-28(23)20-24)31-33-29-25(21-11-7-5-8-12-21)17-18-26(30(29)37-31)22-13-9-6-10-14-22;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-12(4-2)10-6-5-9(8-13)11(14)7-10;7-5-3-1-2-4-6(5)8;1-2-5(7)8-4-3-6;/h5-28H,3-4H2,1-2H3;2*5-20H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3;5-8,14H,3-4H2,1-2H3;1-4,8H,7H2;2,4H2,1H3;1H4
• InChIKey: GVNKNJIGQWEVPQ-UHFFFAOYSA-N
• XLogP: 37.71
• TPSA: 302.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.16
LogP ≤ 5	37.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane?

The IUPAC name of 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane (CID 158378769) is 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane.

What is the SMILES notation for 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane?

The canonical SMILES for 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane is C.CCC(=O)OCC#N.CCN(CC)c1ccc(C=O)c(O)c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(-c5ccccc5)c(-c5ccccc5)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Nc1ccccc1S.

What is the InChIKey of 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane?

The InChIKey is GVNKNJIGQWEVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O2S.2C32H26N2O2S.C20H18N2O2S.C11H15NO2.C6H7NS.C5H7NO2.CH4/c1-3-46(4-2)34-26-25-33-27-35(44(47)48-36(33)28-34)43-45-41-39(31-21-13-7-14-22-31)37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)40(42(41)49-43)32-23-15-8-16-24-32;1-3-34(4-2)24-16-15-23-17-27(32(35)36-29(23)18-24)31-33-28-19-25(21-11-7-5-8-12-21)26(20-30(28)37-31)22-13-9-6-10-14-22;1-3-34(4-2)24-16-15-23-19-27(32(35)36-28(23)20-24)31-33-29-25(21-11-7-5-8-12-21)17-18-26(30(29)37-31)22-13-9-6-10-14-22;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-12(4-2)10-6-5-9(8-13)11(14)7-10;7-5-3-1-2-4-6(5)8;1-2-5(7)8-4-3-6;/h5-28H,3-4H2,1-2H3;2*5-20H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3;5-8,14H,3-4H2,1-2H3;1-4,8H,7H2;2,4H2,1H3;1H4.

What are the key properties of 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane?

2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane has a molecular weight of 2458.16 g/mol, XLogP of 37.71, 30 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobenzenethiol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;cyanomethyl propanoate;7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;4-(diethylamino)-2-hydroxybenzaldehyde;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one;methane is sourced from PubChem (CID 158378769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).