4-(2-chloroethyl)-2-isocyanato-1,3-thiazole

C6H5ClN2OS — CID 23062272

IUPAC4-(2-chloroethyl)-2-isocyanato-1,3-thiazole
SMILESO=C=Nc1nc(CCCl)cs1
InChIInChI=1S/C6H5ClN2OS/c7-2-1-5-3-11-6(9-5)8-4-10/h3H,1-2H2
InChIKeySCDHNLRGZOQADR-UHFFFAOYSA-N
MW188.64 g/mol
LogP1.89
Rot. Bonds3

About 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole

4-(2-chloroethyl)-2-isocyanato-1,3-thiazole (PubChem CID 23062272) has the molecular formula C6H5ClN2OS and a molecular weight of 188.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-2-isocyanato-1,3-thiazole
PubChem CID23062272
Molecular FormulaC6H5ClN2OS
Molecular Weight188.64 g/mol
Exact Mass187.98
IUPAC Name4-(2-chloroethyl)-2-isocyanato-1,3-thiazole
SMILESO=C=Nc1nc(CCCl)cs1
InChIInChI=1S/C6H5ClN2OS/c7-2-1-5-3-11-6(9-5)8-4-10/h3H,1-2H2
InChIKeySCDHNLRGZOQADR-UHFFFAOYSA-N
XLogP1.89
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.64
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-(2-chloroethyl)-1,3-thiazol-2-yl]carbamate
CID 14962250
4-(2-Chloroethyl)-1,3-thiazol-2-amine hydrochloride
CID 165441078
2-Thiazolamine, 4-(2-chloroethyl)-
CID 20482452
2-(2-Aminothiazol-4-yl)acetyl chloride
CID 14563059
2-Acetylamino-4-(2-chloroethyl)thiazole
CID 14931758
4-(3-Chloropropyl)-1,3-thiazol-2-amine
CID 20482424
4-(Chloromethyl)thiazole-2-yl isocyanate
CID 23062238
2-Isocyanato-4-methyl-1,3-thiazole
CID 23062240
2-Isocyanato-4-prop-2-enyl-1,3-thiazole
CID 23062282
2-(2-Amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one
CID 57266342
4-(1-Chloroprop-2-enyl)-1,3-thiazol-2-amine
CID 88675618
4-(3-Chloroprop-2-enyl)-1,3-thiazol-2-amine
CID 173411325

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole?
The IUPAC name of 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole (CID 23062272) is 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole.
What is the SMILES notation for 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole?
The canonical SMILES for 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole is O=C=Nc1nc(CCCl)cs1.
What is the InChIKey of 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole?
The InChIKey is SCDHNLRGZOQADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2OS/c7-2-1-5-3-11-6(9-5)8-4-10/h3H,1-2H2.
What are the key properties of 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole?
4-(2-chloroethyl)-2-isocyanato-1,3-thiazole has a molecular weight of 188.64 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-2-isocyanato-1,3-thiazole is sourced from PubChem (CID 23062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).