N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide

C23H14ClN3O2S2 — CID 2463553

IUPACN-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H14ClN3O2S2/c24-16-9-7-14(12-17(16)25-22(29)19-6-3-11-30-19)21(28)27-23-26-20-15-5-2-1-4-13(15)8-10-18(20)31-23/h1-12H,(H,25,29)(H,26,27,28)
InChIKeyHCUJOUQGERQDPL-UHFFFAOYSA-N
MW463.97 g/mol
LogP6.67
Rot. Bonds4

About N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide

N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 2463553) has the molecular formula C23H14ClN3O2S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID2463553
Molecular FormulaC23H14ClN3O2S2
Molecular Weight463.97 g/mol
Exact Mass463.02
IUPAC NameN-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H14ClN3O2S2/c24-16-9-7-14(12-17(16)25-22(29)19-6-3-11-30-19)21(28)27-23-26-20-15-5-2-1-4-13(15)8-10-18(20)31-23/h1-12H,(H,25,29)(H,26,27,28)
InChIKeyHCUJOUQGERQDPL-UHFFFAOYSA-N
XLogP6.67
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 4784751
N-[2-chloro-5-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 4845975
N-[2-chloro-5-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 60576136
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
N-[2-chloro-5-[(3-hydroxy-2-pyridinyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46652846
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide (CID 2463553) is N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide is O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is HCUJOUQGERQDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2S2/c24-16-9-7-14(12-17(16)25-22(29)19-6-3-11-30-19)21(28)27-23-26-20-15-5-2-1-4-13(15)8-10-18(20)31-23/h1-12H,(H,25,29)(H,26,27,28).
What are the key properties of N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide?
N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2463553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).