2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

C23H15N3O3S2 — CID 3134917

IUPAC2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
SMILESN#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1
InChIInChI=1S/C23H15N3O3S2/c24-12-14-5-1-2-6-15(14)13-30-23-26-19-10-9-16(11-20(19)31-23)25-21(27)17-7-3-4-8-18(17)22(28)29/h1-11H,13H2,(H,25,27)(H,28,29)
InChIKeyDXZKBSBAKOSVPN-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.41
Rot. Bonds6

About 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid (PubChem CID 3134917) has the molecular formula C23H15N3O3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
PubChem CID3134917
Molecular FormulaC23H15N3O3S2
Molecular Weight445.53 g/mol
Exact Mass445.06
IUPAC Name2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
SMILESN#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1
InChIInChI=1S/C23H15N3O3S2/c24-12-14-5-1-2-6-15(14)13-30-23-26-19-10-9-16(11-20(19)31-23)25-21(27)17-7-3-4-8-18(17)22(28)29/h1-11H,13H2,(H,25,27)(H,28,29)
InChIKeyDXZKBSBAKOSVPN-UHFFFAOYSA-N
XLogP5.41
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 26909147
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
CID 23907706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid (CID 3134917) is 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid is N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1.
What is the InChIKey of 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The InChIKey is DXZKBSBAKOSVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S2/c24-12-14-5-1-2-6-15(14)13-30-23-26-19-10-9-16(11-20(19)31-23)25-21(27)17-7-3-4-8-18(17)22(28)29/h1-11H,13H2,(H,25,27)(H,28,29).
What are the key properties of 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid has a molecular weight of 445.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3134917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).