2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide

C27H22N2O3S — CID 108727448

IUPAC2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)ccc2O1
InChIInChI=1S/C27H22N2O3S/c1-27(2)15-23(30)21-14-19(10-13-24(21)32-27)25(31)28-20-11-8-17(9-12-20)22-16-33-26(29-22)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,31)
InChIKeyXTBIAUANCFBWRN-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.47
Rot. Bonds4

About 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide

2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide (PubChem CID 108727448) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
PubChem CID108727448
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)ccc2O1
InChIInChI=1S/C27H22N2O3S/c1-27(2)15-23(30)21-14-19(10-13-24(21)32-27)25(31)28-20-11-8-17(9-12-20)22-16-33-26(29-22)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,31)
InChIKeyXTBIAUANCFBWRN-UHFFFAOYSA-N
XLogP6.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-4-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
CID 108748606
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805107
2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide
CID 108744668
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
N-(2-acetylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805235
3,5-dimethyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286288
2,2-dimethyl-4-oxo-N-pyridin-3-yl-3H-chromene-6-carboxamide
CID 108793239
N-[4-(acetylsulfamoyl)phenyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793317
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide?
The IUPAC name of 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide (CID 108727448) is 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide?
The InChIKey is XTBIAUANCFBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-27(2)15-23(30)21-14-19(10-13-24(21)32-27)25(31)28-20-11-8-17(9-12-20)22-16-33-26(29-22)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,31).
What are the key properties of 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide?
2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide is sourced from PubChem (CID 108727448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).