(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile

C21H14N4OS — CID 102382489

IUPAC(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
SMILESN#C/C(=C\Nc1nc(-c2ccccc2)cs1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H14N4OS/c22-10-15(20(26)17-12-23-18-9-5-4-8-16(17)18)11-24-21-25-19(13-27-21)14-6-2-1-3-7-14/h1-9,11-13,23H,(H,24,25)/b15-11+
InChIKeyYSKSSQNJGXBLDV-RVDMUPIBSA-N
MW370.44 g/mol
LogP4.99
Rot. Bonds5

About (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile

(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile (PubChem CID 102382489) has the molecular formula C21H14N4OS and a molecular weight of 370.44 g/mol. Its IUPAC name is (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
PubChem CID102382489
Molecular FormulaC21H14N4OS
Molecular Weight370.44 g/mol
Exact Mass370.09
IUPAC Name(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
SMILESN#C/C(=C\Nc1nc(-c2ccccc2)cs1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H14N4OS/c22-10-15(20(26)17-12-23-18-9-5-4-8-16(17)18)11-24-21-25-19(13-27-21)14-6-2-1-3-7-14/h1-9,11-13,23H,(H,24,25)/b15-11+
InChIKeyYSKSSQNJGXBLDV-RVDMUPIBSA-N
XLogP4.99
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606412
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid
CID 140611605
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492923
2-(1H-indol-3-yl)-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-oxoacetamide
CID 25281580
1H-indol-3-yl-(6-phenyl-2-pyridinyl)methanone
CID 139561362
(1Z)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-1-(1H-indol-3-yl)propan-2-one
CID 136602565
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile (CID 102382489) is (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile is N#C/C(=C\Nc1nc(-c2ccccc2)cs1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The InChIKey is YSKSSQNJGXBLDV-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H14N4OS/c22-10-15(20(26)17-12-23-18-9-5-4-8-16(17)18)11-24-21-25-19(13-27-21)14-6-2-1-3-7-14/h1-9,11-13,23H,(H,24,25)/b15-11+.
What are the key properties of (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile has a molecular weight of 370.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 102382489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).