2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H17N3O4S2 — CID 18898511

IUPAC2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H17N3O4S2/c27-20(26-23-25-18-10-3-4-11-19(18)32-23)13-31-15-7-5-6-14(12-15)24-21(28)16-8-1-2-9-17(16)22(29)30/h1-12H,13H2,(H,24,28)(H,29,30)(H,25,26,27)
InChIKeyVMXBTYCFYGAKLM-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.98
Rot. Bonds7

About 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898511) has the molecular formula C23H17N3O4S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18898511
Molecular FormulaC23H17N3O4S2
Molecular Weight463.54 g/mol
Exact Mass463.07
IUPAC Name2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H17N3O4S2/c27-20(26-23-25-18-10-3-4-11-19(18)32-23)13-31-15-7-5-6-14(12-15)24-21(28)16-8-1-2-9-17(16)22(29)30/h1-12H,13H2,(H,24,28)(H,29,30)(H,25,26,27)
InChIKeyVMXBTYCFYGAKLM-UHFFFAOYSA-N
XLogP4.98
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898507
N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299275
8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785166
N-(1,3-benzothiazol-2-yl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590379
2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895058
2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913016
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319263
8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785162
2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898543
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19318975
2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895629

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898511) is 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VMXBTYCFYGAKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S2/c27-20(26-23-25-18-10-3-4-11-19(18)32-23)13-31-15-7-5-6-14(12-15)24-21(28)16-8-1-2-9-17(16)22(29)30/h1-12H,13H2,(H,24,28)(H,29,30)(H,25,26,27).
What are the key properties of 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 463.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).