(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

C13H13N5OS3 — CID 8956962

IUPAC(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESC=CCNc1nnc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)s1
InChIInChI=1S/C13H13N5OS3/c1-3-4-15-12-17-18-13(22-12)21-7-10(19)9(5-14)11-16-8(2)6-20-11/h3,6,9H,1,4,7H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyLHPNODMGGIBUBY-SECBINFHSA-N
MW351.48 g/mol
LogP2.87
Rot. Bonds8

About (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (PubChem CID 8956962) has the molecular formula C13H13N5OS3 and a molecular weight of 351.48 g/mol. Its IUPAC name is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
PubChem CID8956962
Molecular FormulaC13H13N5OS3
Molecular Weight351.48 g/mol
Exact Mass351.03
IUPAC Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESC=CCNc1nnc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)s1
InChIInChI=1S/C13H13N5OS3/c1-3-4-15-12-17-18-13(22-12)21-7-10(19)9(5-14)11-16-8(2)6-20-11/h3,6,9H,1,4,7H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyLHPNODMGGIBUBY-SECBINFHSA-N
XLogP2.87
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023777
(2S)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023776
N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 43056653
(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9059832
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2R)-4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8945404
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511
(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9208010
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The IUPAC name of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (CID 8956962) is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is C=CCNc1nnc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)s1.
What is the InChIKey of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The InChIKey is LHPNODMGGIBUBY-SECBINFHSA-N. The full InChI is InChI=1S/C13H13N5OS3/c1-3-4-15-12-17-18-13(22-12)21-7-10(19)9(5-14)11-16-8(2)6-20-11/h3,6,9H,1,4,7H2,2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile has a molecular weight of 351.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 8956962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).