(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide

C13H10ClN3O2S2 — CID 98465541

IUPAC(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1sc(-c2ccc(Cl)s2)nc1C
InChIInChI=1S/C13H10ClN3O2S2/c1-6-11(10(18)7(5-15)12(19)16-2)21-13(17-6)8-3-4-9(14)20-8/h3-4,7H,1-2H3,(H,16,19)/t7-/m1/s1
InChIKeyRKGDZJRBESKOSF-SSDOTTSWSA-N
MW339.83 g/mol
LogP2.90
Rot. Bonds4

About (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide

(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98465541) has the molecular formula C13H10ClN3O2S2 and a molecular weight of 339.83 g/mol. Its IUPAC name is (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98465541
Molecular FormulaC13H10ClN3O2S2
Molecular Weight339.83 g/mol
Exact Mass338.99
IUPAC Name(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1sc(-c2ccc(Cl)s2)nc1C
InChIInChI=1S/C13H10ClN3O2S2/c1-6-11(10(18)7(5-15)12(19)16-2)21-13(17-6)8-3-4-9(14)20-8/h3-4,7H,1-2H3,(H,16,19)/t7-/m1/s1
InChIKeyRKGDZJRBESKOSF-SSDOTTSWSA-N
XLogP2.90
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide
CID 98475610
N-(3-amino-4-methylpentyl)-2-(5-chlorothiophen-2-yl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 119658120
methyl 2-[[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
CID 60609906
2-(5-chlorothiophen-2-yl)-4-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 86848562
1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 116868195
2-(5-chlorothiophen-2-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 86946620
2-(5-chlorothiophen-2-yl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119450424
N-[1-(aminomethyl)cyclopentyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119565568
2-[[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-propylamino]acetic acid
CID 119205644
[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanol
CID 82085986
2-(5-chlorothiophen-2-yl)-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119510760
N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 167878007

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide (CID 98465541) is (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)c1sc(-c2ccc(Cl)s2)nc1C.
What is the InChIKey of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is RKGDZJRBESKOSF-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H10ClN3O2S2/c1-6-11(10(18)7(5-15)12(19)16-2)21-13(17-6)8-3-4-9(14)20-8/h3-4,7H,1-2H3,(H,16,19)/t7-/m1/s1.
What are the key properties of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide?
(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 339.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).