[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea

C29H23N7O2S2 — CID 98557704

IUPAC[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S
InChIInChI=1S/C29H23N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18H,1H3,(H3,30,33,39)/b17-14-,32-24+
InChIKeyXAZIYJYEOSJEBK-WHRMNIKVSA-N
MW565.68 g/mol
LogP6.13
Rot. Bonds8

About [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea

[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea (PubChem CID 98557704) has the molecular formula C29H23N7O2S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea
PubChem CID98557704
Molecular FormulaC29H23N7O2S2
Molecular Weight565.68 g/mol
Exact Mass565.14
IUPAC Name[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S
InChIInChI=1S/C29H23N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18H,1H3,(H3,30,33,39)/b17-14-,32-24+
InChIKeyXAZIYJYEOSJEBK-WHRMNIKVSA-N
XLogP6.13
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea?
The IUPAC name of [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea (CID 98557704) is [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S.
What is the InChIKey of [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea?
The InChIKey is XAZIYJYEOSJEBK-WHRMNIKVSA-N. The full InChI is InChI=1S/C29H23N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18H,1H3,(H3,30,33,39)/b17-14-,32-24+.
What are the key properties of [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea?
[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea has a molecular weight of 565.68 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 98557704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).