N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

C27H24N2O4S2 — CID 91494865

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C27H24N2O4S2/c1-4-26(30)29(27-28-25(17-34-27)21-9-13-23(33-3)14-10-21)22-11-15-24(16-12-22)35(31,32)18-20-7-5-19(2)6-8-20/h4-17H,1,18H2,2-3H3
InChIKeyPNCQYWQHEWTYDT-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.95
Rot. Bonds8

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 91494865) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
PubChem CID91494865
Molecular FormulaC27H24N2O4S2
Molecular Weight504.63 g/mol
Exact Mass504.12
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C27H24N2O4S2/c1-4-26(30)29(27-28-25(17-34-27)21-9-13-23(33-3)14-10-21)22-11-15-24(16-12-22)35(31,32)18-20-7-5-19(2)6-8-20/h4-17H,1,18H2,2-3H3
InChIKeyPNCQYWQHEWTYDT-UHFFFAOYSA-N
XLogP5.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 91494865) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The InChIKey is PNCQYWQHEWTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-4-26(30)29(27-28-25(17-34-27)21-9-13-23(33-3)14-10-21)22-11-15-24(16-12-22)35(31,32)18-20-7-5-19(2)6-8-20/h4-17H,1,18H2,2-3H3.
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91494865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).