methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate

C21H19N3O3S — CID 39992831

IUPACmethyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate
SMILESC=CCN(C(=O)c1ccc(NC(=O)OC)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c1-3-13-24(20-23-18(14-28-20)15-7-5-4-6-8-15)19(25)16-9-11-17(12-10-16)22-21(26)27-2/h3-12,14H,1,13H2,2H3,(H,22,26)
InChIKeyZPJIAZVZGQWADR-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.82
Rot. Bonds6

About methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate

methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate (PubChem CID 39992831) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate
PubChem CID39992831
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Namemethyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate
SMILESC=CCN(C(=O)c1ccc(NC(=O)OC)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c1-3-13-24(20-23-18(14-28-20)15-7-5-4-6-8-15)19(25)16-9-11-17(12-10-16)22-21(26)27-2/h3-12,14H,1,13H2,2H3,(H,22,26)
InChIKeyZPJIAZVZGQWADR-UHFFFAOYSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
6-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyridine-3-carboxamide
CID 134016011
4-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 24591343
3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 55630363
3,5-difluoro-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 8840086
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 29441723
3-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 3298434
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
CID 26212430
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 55340540
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate (CID 39992831) is methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate is C=CCN(C(=O)c1ccc(NC(=O)OC)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate?
The InChIKey is ZPJIAZVZGQWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-13-24(20-23-18(14-28-20)15-7-5-4-6-8-15)19(25)16-9-11-17(12-10-16)22-21(26)27-2/h3-12,14H,1,13H2,2H3,(H,22,26).
What are the key properties of methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate?
methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate has a molecular weight of 393.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 39992831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).