1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea

C12H12ClN3O2S2 — CID 167897799

IUPAC1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2c(s1)COCC2)Nc1cscc1Cl
InChIInChI=1S/C12H12ClN3O2S2/c13-7-5-19-6-9(7)16-12(17)14-3-11-15-8-1-2-18-4-10(8)20-11/h5-6H,1-4H2,(H2,14,16,17)
InChIKeyMCXIWJNQZBZNOY-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.25
Rot. Bonds3

About 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea

1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea (PubChem CID 167897799) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea
PubChem CID167897799
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC Name1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2c(s1)COCC2)Nc1cscc1Cl
InChIInChI=1S/C12H12ClN3O2S2/c13-7-5-19-6-9(7)16-12(17)14-3-11-15-8-1-2-18-4-10(8)20-11/h5-6H,1-4H2,(H2,14,16,17)
InChIKeyMCXIWJNQZBZNOY-UHFFFAOYSA-N
XLogP3.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea with MolForge

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Related Compounds

1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-3-(5-ethyl-1,2-oxazol-3-yl)urea
CID 138027802
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-3-spiro[2.5]octan-2-ylurea
CID 138010208
1,3-bis(4-chlorothiophen-3-yl)urea
CID 50852480
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 136526479
5-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 166258137
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
CID 136566251
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 154751990
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 139014543
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-2-oxo-6-propan-2-yl-1H-pyridine-4-carboxamide
CID 154844672
(2R)-2-amino-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide
CID 119317046
3-azido-5-(azidomethyl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)benzamide
CID 167754276
1-(4-chlorothiophen-3-yl)-3-[(3,4-dimethoxy-2-methylphenyl)methyl]urea
CID 154770492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea?
The IUPAC name of 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea (CID 167897799) is 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea is O=C(NCc1nc2c(s1)COCC2)Nc1cscc1Cl.
What is the InChIKey of 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea?
The InChIKey is MCXIWJNQZBZNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c13-7-5-19-6-9(7)16-12(17)14-3-11-15-8-1-2-18-4-10(8)20-11/h5-6H,1-4H2,(H2,14,16,17).
What are the key properties of 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea?
1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea has a molecular weight of 329.83 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorothiophen-3-yl)-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)urea is sourced from PubChem (CID 167897799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).