methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

C20H16N4O5S — CID 121065466

IUPACmethyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H16N4O5S/c1-29-20(26)23-19-22-17(14-5-3-2-4-6-14)18(30-19)21-16(25)12-9-13-7-10-15(11-8-13)24(27)28/h2-12H,1H3,(H,21,25)(H,22,23,26)/b12-9-
InChIKeyJIIKVXVDNNVCHW-XFXZXTDPSA-N
MW424.44 g/mol
LogP4.55
Rot. Bonds6

About methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 121065466) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID121065466
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Namemethyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H16N4O5S/c1-29-20(26)23-19-22-17(14-5-3-2-4-6-14)18(30-19)21-16(25)12-9-13-7-10-15(11-8-13)24(27)28/h2-12H,1H3,(H,21,25)(H,22,23,26)/b12-9-
InChIKeyJIIKVXVDNNVCHW-XFXZXTDPSA-N
XLogP4.55
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1047668
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
(E)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 6116402
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
methyl N-[5-(3,3-diphenylpropanoylamino)-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065435
methyl N-[5-[(2-bromobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065385
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 121065466) is methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(-c2ccccc2)c(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is JIIKVXVDNNVCHW-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-29-20(26)23-19-22-17(14-5-3-2-4-6-14)18(30-19)21-16(25)12-9-13-7-10-15(11-8-13)24(27)28/h2-12H,1H3,(H,21,25)(H,22,23,26)/b12-9-.
What are the key properties of methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 424.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).