3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one

C42H38ClN5O4S2 — CID 118165889

IUPAC3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one
SMILESCC(C)N1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1
InChIInChI=1S/C23H23N3O2S.C19H15ClN2O2S/c1-15(2)25-9-11-26(12-10-25)17-8-7-16-13-18(23(27)28-20(16)14-17)22-24-19-5-3-4-6-21(19)29-22;1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18/h3-8,13-15H,9-12H2,1-2H3;3-9H,10H2,1-2H3
InChIKeyCTLVELQECXAEHN-UHFFFAOYSA-N
MW776.38 g/mol
LogP9.38
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one (PubChem CID 118165889) has the molecular formula C42H38ClN5O4S2 and a molecular weight of 776.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one
PubChem CID118165889
Molecular FormulaC42H38ClN5O4S2
Molecular Weight776.38 g/mol
Exact Mass775.21
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one
SMILESCC(C)N1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1
InChIInChI=1S/C23H23N3O2S.C19H15ClN2O2S/c1-15(2)25-9-11-26(12-10-25)17-8-7-16-13-18(23(27)28-20(16)14-17)22-24-19-5-3-4-6-21(19)29-22;1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18/h3-8,13-15H,9-12H2,1-2H3;3-9H,10H2,1-2H3
InChIKeyCTLVELQECXAEHN-UHFFFAOYSA-N
XLogP9.38
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.38
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one (CID 118165889) is 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one is CC(C)N1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one?
The InChIKey is CTLVELQECXAEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S.C19H15ClN2O2S/c1-15(2)25-9-11-26(12-10-25)17-8-7-16-13-18(23(27)28-20(16)14-17)22-24-19-5-3-4-6-21(19)29-22;1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18/h3-8,13-15H,9-12H2,1-2H3;3-9H,10H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one has a molecular weight of 776.38 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one is sourced from PubChem (CID 118165889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).