2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C13H13ClFN3OS — CID 2551101

IUPAC2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)sc1C(=O)N(C)C
InChIInChI=1S/C13H13ClFN3OS/c1-7-11(12(19)18(2)3)20-13(16-7)17-8-4-5-10(15)9(14)6-8/h4-6H,1-3H3,(H,16,17)
InChIKeyGELVCFJPDRVBIG-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.69
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 2551101) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID2551101
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)sc1C(=O)N(C)C
InChIInChI=1S/C13H13ClFN3OS/c1-7-11(12(19)18(2)3)20-13(16-7)17-8-4-5-10(15)9(14)6-8/h4-6H,1-3H3,(H,16,17)
InChIKeyGELVCFJPDRVBIG-UHFFFAOYSA-N
XLogP3.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
2-[(2,4-difluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 39735335
2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17304295
2-[(2-fluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3285189
2-[(2,6-dichloropyridine-4-carbonyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 142147683
2-[(5-chloro-2-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3257929

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 2551101) is 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ccc(F)c(Cl)c2)sc1C(=O)N(C)C.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is GELVCFJPDRVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c1-7-11(12(19)18(2)3)20-13(16-7)17-8-4-5-10(15)9(14)6-8/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2551101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).