ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate

C13H13ClN2O3S — CID 167458182

IUPACethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)/N=c1\scc(CO)n1-c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-2-19-13(18)15-12-16(9(7-17)8-20-12)11-6-4-3-5-10(11)14/h3-6,8,17H,2,7H2,1H3/b15-12-
InChIKeyWYPQKEZXJSZWCB-QINSGFPZSA-N
MW312.78 g/mol
LogP2.74
Rot. Bonds3

About ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate

ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate (PubChem CID 167458182) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate
PubChem CID167458182
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Nameethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)/N=c1\scc(CO)n1-c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-2-19-13(18)15-12-16(9(7-17)8-20-12)11-6-4-3-5-10(11)14/h3-6,8,17H,2,7H2,1H3/b15-12-
InChIKeyWYPQKEZXJSZWCB-QINSGFPZSA-N
XLogP2.74
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2,6-dichlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)carbamate
CID 21679612
methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate
CID 156824307
ethyl (NZ)-N-[3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824360
ethyl (NZ)-N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824418
ethyl (NZ)-N-[3-(2-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824421
ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(dimethylcarbamoyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824462
ethyl (NZ)-N-[3-(2-chlorophenyl)-5-methyl-1,3-thiazolidin-2-ylidene]carbamate
CID 167458111
[3-(2-Chlorophenyl)-2-imino-1,3-thiazol-4-yl]methanol
CID 167458193
ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazolidin-2-ylidene]carbamate
CID 167458216
ethyl (NZ)-N-[3-(2-chlorophenyl)-5-methylidene-1,3-thiazolidin-2-ylidene]carbamate
CID 167458232
Methyl 2-acetylimino-3-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 170267310
ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 172681432

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate (CID 167458182) is ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate is CCOC(=O)/N=c1\scc(CO)n1-c1ccccc1Cl.
What is the InChIKey of ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is WYPQKEZXJSZWCB-QINSGFPZSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-19-13(18)15-12-16(9(7-17)8-20-12)11-6-4-3-5-10(11)14/h3-6,8,17H,2,7H2,1H3/b15-12-.
What are the key properties of ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate?
ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 312.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 167458182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).