2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C29H24N4OS — CID 175960010

IUPAC2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nccs1)c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C29H24N4OS/c1-3-25(21-7-5-4-6-8-21)27(23-13-14-26-24(17-23)18-31-33-26)22-11-9-20(10-12-22)19(2)28(34)32-29-30-15-16-35-29/h4-18H,2-3H2,1H3,(H,31,33)(H,30,32,34)/b27-25+
InChIKeyNXDBSYCRKGWZPP-IMVLJIQESA-N
MW476.61 g/mol
LogP7.04
Rot. Bonds7

About 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 175960010) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID175960010
Molecular FormulaC29H24N4OS
Molecular Weight476.61 g/mol
Exact Mass476.17
IUPAC Name2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nccs1)c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C29H24N4OS/c1-3-25(21-7-5-4-6-8-21)27(23-13-14-26-24(17-23)18-31-33-26)22-11-9-20(10-12-22)19(2)28(34)32-29-30-15-16-35-29/h4-18H,2-3H2,1H3,(H,31,33)(H,30,32,34)/b27-25+
InChIKeyNXDBSYCRKGWZPP-IMVLJIQESA-N
XLogP7.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 175960010) is 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is C=C(C(=O)Nc1nccs1)c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is NXDBSYCRKGWZPP-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N4OS/c1-3-25(21-7-5-4-6-8-21)27(23-13-14-26-24(17-23)18-31-33-26)22-11-9-20(10-12-22)19(2)28(34)32-29-30-15-16-35-29/h4-18H,2-3H2,1H3,(H,31,33)(H,30,32,34)/b27-25+.
What are the key properties of 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 476.61 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 175960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).