N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

C18H13ClN4OS2 — CID 112797856

IUPACN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cs1
InChIInChI=1S/C18H13ClN4OS2/c1-10-21-15(8-25-10)11-6-14(20-7-11)17(24)23-18-22-16(9-26-18)12-4-2-3-5-13(12)19/h2-9,20H,1H3,(H,22,23,24)
InChIKeyKDTFKKBONWYJPA-UHFFFAOYSA-N
MW400.92 g/mol
LogP5.48
Rot. Bonds4

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 112797856) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID112797856
Molecular FormulaC18H13ClN4OS2
Molecular Weight400.92 g/mol
Exact Mass400.02
IUPAC NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cs1
InChIInChI=1S/C18H13ClN4OS2/c1-10-21-15(8-25-10)11-6-14(20-7-11)17(24)23-18-22-16(9-26-18)12-4-2-3-5-13(12)19/h2-9,20H,1H3,(H,22,23,24)
InChIKeyKDTFKKBONWYJPA-UHFFFAOYSA-N
XLogP5.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846044
N'-benzoyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbohydrazide
CID 35513092
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946
2,6-dichloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 35523547
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 16779909
N-[(2S)-1-aminopropan-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 120506653
4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548338
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 134053387
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19195203
N-(2-methoxy-3-pyridinyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 75403467
4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (CID 112797856) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is Cc1nc(-c2c[nH]c(C(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cs1.
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is KDTFKKBONWYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/c1-10-21-15(8-25-10)11-6-14(20-7-11)17(24)23-18-22-16(9-26-18)12-4-2-3-5-13(12)19/h2-9,20H,1H3,(H,22,23,24).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 400.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 112797856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).