methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate

C13H10ClN3O2S — CID 47370605

IUPACmethyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(C#N)c2)nc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-19-12(18)10-11(14)17-13(20-10)16-7-9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,16,17)
InChIKeyMBGDSBMZRCWPOP-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.07
Rot. Bonds4

About methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 47370605) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID47370605
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Namemethyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(C#N)c2)nc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-19-12(18)10-11(14)17-13(20-10)16-7-9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,16,17)
InChIKeyMBGDSBMZRCWPOP-UHFFFAOYSA-N
XLogP3.07
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 115620876
methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370694
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564
methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
CID 133327857
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate (CID 47370605) is methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cccc(C#N)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is MBGDSBMZRCWPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-19-12(18)10-11(14)17-13(20-10)16-7-9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 307.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47370605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).