[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate

C12H10N2O3S — CID 175414164

IUPAC[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate
SMILESNC(=O)Oc1nc(Cc2ccc(C=O)cc2)cs1
InChIInChI=1S/C12H10N2O3S/c13-11(16)17-12-14-10(7-18-12)5-8-1-3-9(6-15)4-2-8/h1-4,6-7H,5H2,(H2,13,16)
InChIKeyKHINFCGGSZGUNQ-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.00
Rot. Bonds4

About [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate

[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate (PubChem CID 175414164) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate.

Molecular Properties

Compound Name[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate
PubChem CID175414164
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate
SMILESNC(=O)Oc1nc(Cc2ccc(C=O)cc2)cs1
InChIInChI=1S/C12H10N2O3S/c13-11(16)17-12-14-10(7-18-12)5-8-1-3-9(6-15)4-2-8/h1-4,6-7H,5H2,(H2,13,16)
InChIKeyKHINFCGGSZGUNQ-UHFFFAOYSA-N
XLogP2.00
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The IUPAC name of [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate (CID 175414164) is [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate.
What is the SMILES notation for [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The canonical SMILES for [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate is NC(=O)Oc1nc(Cc2ccc(C=O)cc2)cs1.
What is the InChIKey of [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The InChIKey is KHINFCGGSZGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c13-11(16)17-12-14-10(7-18-12)5-8-1-3-9(6-15)4-2-8/h1-4,6-7H,5H2,(H2,13,16).
What are the key properties of [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate?
[4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate has a molecular weight of 262.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-formylphenyl)methyl]-1,3-thiazol-2-yl] carbamate is sourced from PubChem (CID 175414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).