N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

C27H20ClN3O2S2 — CID 2523368

IUPACN-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESCc1cc(C)cc(N(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C27H20ClN3O2S2/c1-16-12-17(2)14-19(13-16)31(27-30-21-6-3-4-7-23(21)35-27)26(33)18-9-10-20(28)22(15-18)29-25(32)24-8-5-11-34-24/h3-15H,1-2H3,(H,29,32)
InChIKeyGRQWZJQUWZNCGI-UHFFFAOYSA-N
MW518.06 g/mol
LogP7.86
Rot. Bonds5

About N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 2523368) has the molecular formula C27H20ClN3O2S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID2523368
Molecular FormulaC27H20ClN3O2S2
Molecular Weight518.06 g/mol
Exact Mass517.07
IUPAC NameN-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESCc1cc(C)cc(N(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C27H20ClN3O2S2/c1-16-12-17(2)14-19(13-16)31(27-30-21-6-3-4-7-23(21)35-27)26(33)18-9-10-20(28)22(15-18)29-25(32)24-8-5-11-34-24/h3-15H,1-2H3,(H,29,32)
InChIKeyGRQWZJQUWZNCGI-UHFFFAOYSA-N
XLogP7.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 4784751
N-[2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 37158645
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]thiophene-2-carboxamide
CID 6457189
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593276
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[2-chloro-5-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 4845975

Frequently Asked Questions

What is the IUPAC name of N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (CID 2523368) is N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is Cc1cc(C)cc(N(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is GRQWZJQUWZNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2S2/c1-16-12-17(2)14-19(13-16)31(27-30-21-6-3-4-7-23(21)35-27)26(33)18-9-10-20(28)22(15-18)29-25(32)24-8-5-11-34-24/h3-15H,1-2H3,(H,29,32).
What are the key properties of N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2523368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).