1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one

C15H18ClN3OS — CID 46285789

IUPAC1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCc1cc(Cl)ccc1Nc1nc(N)c(C(=O)CC(C)C)s1
InChIInChI=1S/C15H18ClN3OS/c1-8(2)6-12(20)13-14(17)19-15(21-13)18-11-5-4-10(16)7-9(11)3/h4-5,7-8H,6,17H2,1-3H3,(H,18,19)
InChIKeyVTPJXISBFAGOEA-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.66
Rot. Bonds5

About 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one

1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one (PubChem CID 46285789) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
PubChem CID46285789
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCc1cc(Cl)ccc1Nc1nc(N)c(C(=O)CC(C)C)s1
InChIInChI=1S/C15H18ClN3OS/c1-8(2)6-12(20)13-14(17)19-15(21-13)18-11-5-4-10(16)7-9(11)3/h4-5,7-8H,6,17H2,1-3H3,(H,18,19)
InChIKeyVTPJXISBFAGOEA-UHFFFAOYSA-N
XLogP4.66
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285848
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone
CID 46285794
methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761493
4-amino-2-anilino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 23102164
[4-amino-2-(2,5-dimethylanilino)-1,3-thiazol-5-yl]-(3-chlorophenyl)methanone
CID 46285852
[4-amino-2-(4-methoxy-2-methylanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 167436494
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
4-amino-N-(3-chlorophenyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116668436
1-[4-amino-2-(2-ethylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 50761438
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
CID 63527636
4-amino-N-(4-chlorophenyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116668462
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one (CID 46285789) is 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one is Cc1cc(Cl)ccc1Nc1nc(N)c(C(=O)CC(C)C)s1.
What is the InChIKey of 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The InChIKey is VTPJXISBFAGOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-8(2)6-12(20)13-14(17)19-15(21-13)18-11-5-4-10(16)7-9(11)3/h4-5,7-8H,6,17H2,1-3H3,(H,18,19).
What are the key properties of 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one has a molecular weight of 323.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 46285789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).