(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C18H11F2N3O3S — CID 16910398

IUPAC(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H11F2N3O3S/c19-14-7-4-12(9-15(14)20)16-10-27-18(21-16)22-17(24)8-3-11-1-5-13(6-2-11)23(25)26/h1-10H,(H,21,22,24)/b8-3-
InChIKeyXBDCYMYDGOGUOS-BAQGIRSFSA-N
MW387.37 g/mol
LogP4.65
Rot. Bonds5

About (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 16910398) has the molecular formula C18H11F2N3O3S and a molecular weight of 387.37 g/mol. Its IUPAC name is (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID16910398
Molecular FormulaC18H11F2N3O3S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H11F2N3O3S/c19-14-7-4-12(9-15(14)20)16-10-27-18(21-16)22-17(24)8-3-11-1-5-13(6-2-11)23(25)26/h1-10H,(H,21,22,24)/b8-3-
InChIKeyXBDCYMYDGOGUOS-BAQGIRSFSA-N
XLogP4.65
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8895529
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305
3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3521087
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108748130

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 16910398) is (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XBDCYMYDGOGUOS-BAQGIRSFSA-N. The full InChI is InChI=1S/C18H11F2N3O3S/c19-14-7-4-12(9-15(14)20)16-10-27-18(21-16)22-17(24)8-3-11-1-5-13(6-2-11)23(25)26/h1-10H,(H,21,22,24)/b8-3-.
What are the key properties of (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 387.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 16910398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).