(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide

C17H15N5OS — CID 166843790

IUPAC(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide
SMILESC=C(/C=C(\C#N)C(=O)Nc1nc(-c2ccccc2)cs1)N/C=N/C
InChIInChI=1S/C17H15N5OS/c1-12(20-11-19-2)8-14(9-18)16(23)22-17-21-15(10-24-17)13-6-4-3-5-7-13/h3-8,10-11H,1H2,2H3,(H,19,20)(H,21,22,23)/b14-8+
InChIKeyPTHTZTOIEGGQPP-RIYZIHGNSA-N
MW337.41 g/mol
LogP2.96
Rot. Bonds6

About (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide

(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide (PubChem CID 166843790) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide
PubChem CID166843790
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide
SMILESC=C(/C=C(\C#N)C(=O)Nc1nc(-c2ccccc2)cs1)N/C=N/C
InChIInChI=1S/C17H15N5OS/c1-12(20-11-19-2)8-14(9-18)16(23)22-17-21-15(10-24-17)13-6-4-3-5-7-13/h3-8,10-11H,1H2,2H3,(H,19,20)(H,21,22,23)/b14-8+
InChIKeyPTHTZTOIEGGQPP-RIYZIHGNSA-N
XLogP2.96
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide?
The IUPAC name of (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide (CID 166843790) is (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide?
The canonical SMILES for (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide is C=C(/C=C(\C#N)C(=O)Nc1nc(-c2ccccc2)cs1)N/C=N/C.
What is the InChIKey of (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide?
The InChIKey is PTHTZTOIEGGQPP-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-12(20-11-19-2)8-14(9-18)16(23)22-17-21-15(10-24-17)13-6-4-3-5-7-13/h3-8,10-11H,1H2,2H3,(H,19,20)(H,21,22,23)/b14-8+.
What are the key properties of (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide?
(2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide has a molecular weight of 337.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-4-(methyliminomethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 166843790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).