4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide

C12H8ClN3OS2 — CID 14962273

IUPAC4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN=C=S)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3OS2/c13-9-3-1-8(2-4-9)11(17)16-12-15-10(6-19-12)5-14-7-18/h1-4,6H,5H2,(H,15,16,17)
InChIKeyRRAURUKBTAWZFL-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.65
Rot. Bonds4

About 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide

4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 14962273) has the molecular formula C12H8ClN3OS2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID14962273
Molecular FormulaC12H8ClN3OS2
Molecular Weight309.80 g/mol
Exact Mass308.98
IUPAC Name4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN=C=S)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3OS2/c13-9-3-1-8(2-4-9)11(17)16-12-15-10(6-19-12)5-14-7-18/h1-4,6H,5H2,(H,15,16,17)
InChIKeyRRAURUKBTAWZFL-UHFFFAOYSA-N
XLogP3.65
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide (CID 14962273) is 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CN=C=S)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is RRAURUKBTAWZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS2/c13-9-3-1-8(2-4-9)11(17)16-12-15-10(6-19-12)5-14-7-18/h1-4,6H,5H2,(H,15,16,17).
What are the key properties of 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide?
4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 309.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 14962273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).