[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone

C24H16ClN3OS2 — CID 155816907

IUPAC[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H16ClN3OS2/c25-15-12-10-14(11-13-15)21(29)22-20(26)19(23(31-22)27-16-6-2-1-3-7-16)24-28-17-8-4-5-9-18(17)30-24/h1-13,27H,26H2
InChIKeySSELQQWLXCWZBY-UHFFFAOYSA-N
MW462.00 g/mol
LogP7.24
Rot. Bonds5

About [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone

[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone (PubChem CID 155816907) has the molecular formula C24H16ClN3OS2 and a molecular weight of 462.00 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
PubChem CID155816907
Molecular FormulaC24H16ClN3OS2
Molecular Weight462.00 g/mol
Exact Mass461.04
IUPAC Name[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H16ClN3OS2/c25-15-12-10-14(11-13-15)21(29)22-20(26)19(23(31-22)27-16-6-2-1-3-7-16)24-28-17-8-4-5-9-18(17)30-24/h1-13,27H,26H2
InChIKeySSELQQWLXCWZBY-UHFFFAOYSA-N
XLogP7.24
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 2342779
3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
CID 2353166
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone
CID 2342787
[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone
CID 2441044
[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone
CID 70298405
5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 11404857
(5-anilino-2-phenyl-1,3-thiazol-4-yl)-(4-chlorophenyl)methanone
CID 13162445
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-chlorobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 166593667
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
5-amino-2-anilino-6-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164576092

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone (CID 155816907) is [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1-c1nc2ccccc2s1.
What is the InChIKey of [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is SSELQQWLXCWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3OS2/c25-15-12-10-14(11-13-15)21(29)22-20(26)19(23(31-22)27-16-6-2-1-3-7-16)24-28-17-8-4-5-9-18(17)30-24/h1-13,27H,26H2.
What are the key properties of [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone?
[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 462.00 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 155816907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).