2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid

C57H51N5O8S2 — CID 160777445

IUPAC2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21.N#CCc1nc2ccccc2s1
InChIInChI=1S/C30H26N2O4S.C18H19NO4.C9H6N2S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27;1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h5-14H,4,15-16H2,1-3H3,(H,33,34);5-11,20H,3-4H2,1-2H3,(H,22,23);1-4H,5H2
InChIKeySADDGHQRFBFMCX-UHFFFAOYSA-N
MW998.20 g/mol
LogP12.47
Rot. Bonds11

About 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid

2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid (PubChem CID 160777445) has the molecular formula C57H51N5O8S2 and a molecular weight of 998.20 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
PubChem CID160777445
Molecular FormulaC57H51N5O8S2
Molecular Weight998.20 g/mol
Exact Mass997.32
IUPAC Name2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21.N#CCc1nc2ccccc2s1
InChIInChI=1S/C30H26N2O4S.C18H19NO4.C9H6N2S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27;1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h5-14H,4,15-16H2,1-3H3,(H,33,34);5-11,20H,3-4H2,1-2H3,(H,22,23);1-4H,5H2
InChIKeySADDGHQRFBFMCX-UHFFFAOYSA-N
XLogP12.47
TPSA198.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.20
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid (CID 160777445) is 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid is CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21.N#CCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The InChIKey is SADDGHQRFBFMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S.C18H19NO4.C9H6N2S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27;1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h5-14H,4,15-16H2,1-3H3,(H,33,34);5-11,20H,3-4H2,1-2H3,(H,22,23);1-4H,5H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid has a molecular weight of 998.20 g/mol, XLogP of 12.47, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid;2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid is sourced from PubChem (CID 160777445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).