N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide

C20H14ClN3O2S2 — CID 4784751

IUPACN-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc12
InChIInChI=1S/C20H14ClN3O2S2/c1-11-4-2-5-15-17(11)23-20(28-15)24-18(25)12-7-8-13(21)14(10-12)22-19(26)16-6-3-9-27-16/h2-10H,1H3,(H,22,26)(H,23,24,25)
InChIKeyVLFKXBYMTXEYHJ-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.82
Rot. Bonds4

About N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 4784751) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID4784751
Molecular FormulaC20H14ClN3O2S2
Molecular Weight427.94 g/mol
Exact Mass427.02
IUPAC NameN-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc12
InChIInChI=1S/C20H14ClN3O2S2/c1-11-4-2-5-15-17(11)23-20(28-15)24-18(25)12-7-8-13(21)14(10-12)22-19(26)16-6-3-9-27-16/h2-10H,1H3,(H,22,26)(H,23,24,25)
InChIKeyVLFKXBYMTXEYHJ-UHFFFAOYSA-N
XLogP5.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 2463553
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
N'-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carbohydrazide
CID 43953090
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 60576136
N-[2-chloro-5-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 4845975
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-(4-methyl-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 8840391
N-(2-chloro-6-methylphenyl)thiophene-2-carboxamide
CID 66254505
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 4784751) is N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide is Cc1cccc2sc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc12.
What is the InChIKey of N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is VLFKXBYMTXEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c1-11-4-2-5-15-17(11)23-20(28-15)24-18(25)12-7-8-13(21)14(10-12)22-19(26)16-6-3-9-27-16/h2-10H,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).