(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate

C12H11N2OS2- — CID 137332113

IUPAC(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate
SMILES[O-]/C(=C/CS)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H12N2OS2/c15-11(6-7-16)14-12-13-10(8-17-12)9-4-2-1-3-5-9/h1-6,8,15-16H,7H2,(H,13,14)/p-1/b11-6+
InChIKeyPAFRMGGGRAUINL-IZZDOVSWSA-M
MW263.37 g/mol
LogP2.35
Rot. Bonds4

About (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate

(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate (PubChem CID 137332113) has the molecular formula C12H11N2OS2- and a molecular weight of 263.37 g/mol. Its IUPAC name is (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate
PubChem CID137332113
Molecular FormulaC12H11N2OS2-
Molecular Weight263.37 g/mol
Exact Mass263.03
IUPAC Name(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate
SMILES[O-]/C(=C/CS)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H12N2OS2/c15-11(6-7-16)14-12-13-10(8-17-12)9-4-2-1-3-5-9/h1-6,8,15-16H,7H2,(H,13,14)/p-1/b11-6+
InChIKeyPAFRMGGGRAUINL-IZZDOVSWSA-M
XLogP2.35
TPSA47.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-ol
CID 137332114
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782
1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
CID 4763317
2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 15573942
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
2-[(2E)-2-benzylidenehydrazinyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 24865723
N-[(Z)-1-[(Z)-[(Z)-but-2-enylidene]amino]prop-1-enyl]-4-phenyl-1,3-thiazol-2-amine
CID 144544550
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate?
The IUPAC name of (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate (CID 137332113) is (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate.
What is the SMILES notation for (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate?
The canonical SMILES for (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate is [O-]/C(=C/CS)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate?
The InChIKey is PAFRMGGGRAUINL-IZZDOVSWSA-M. The full InChI is InChI=1S/C12H12N2OS2/c15-11(6-7-16)14-12-13-10(8-17-12)9-4-2-1-3-5-9/h1-6,8,15-16H,7H2,(H,13,14)/p-1/b11-6+.
What are the key properties of (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate?
(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate has a molecular weight of 263.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-olate is sourced from PubChem (CID 137332113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).