(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

C23H17ClN4OS — CID 1194142

IUPAC(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c2ccccc21
InChIInChI=1S/C23H17ClN4OS/c1-28-14-17(20-4-2-3-5-21(20)28)11-16(12-25)22(29)27-23-26-13-19(30-23)10-15-6-8-18(24)9-7-15/h2-9,11,13-14H,10H2,1H3,(H,26,27,29)/b16-11+
InChIKeyFXNNDIAXNWJHFT-LFIBNONCSA-N
MW432.94 g/mol
LogP5.42
Rot. Bonds5

About (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (PubChem CID 1194142) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
PubChem CID1194142
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c2ccccc21
InChIInChI=1S/C23H17ClN4OS/c1-28-14-17(20-4-2-3-5-21(20)28)11-16(12-25)22(29)27-23-26-13-19(30-23)10-15-6-8-18(24)9-7-15/h2-9,11,13-14H,10H2,1H3,(H,26,27,29)/b16-11+
InChIKeyFXNNDIAXNWJHFT-LFIBNONCSA-N
XLogP5.42
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (CID 1194142) is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is Cn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c2ccccc21.
What is the InChIKey of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The InChIKey is FXNNDIAXNWJHFT-LFIBNONCSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c1-28-14-17(20-4-2-3-5-21(20)28)11-16(12-25)22(29)27-23-26-13-19(30-23)10-15-6-8-18(24)9-7-15/h2-9,11,13-14H,10H2,1H3,(H,26,27,29)/b16-11+.
What are the key properties of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide has a molecular weight of 432.94 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 1194142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).