methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate

C12H14ClN5O2S2 — CID 133426526

IUPACmethyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnnn2C2CCCCC2)nc1Cl
InChIInChI=1S/C12H14ClN5O2S2/c1-20-10(19)8-9(13)14-12(21-8)22-11-15-16-17-18(11)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyHQXURUPIRJFAHY-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 133426526) has the molecular formula C12H14ClN5O2S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
PubChem CID133426526
Molecular FormulaC12H14ClN5O2S2
Molecular Weight359.86 g/mol
Exact Mass359.03
IUPAC Namemethyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnnn2C2CCCCC2)nc1Cl
InChIInChI=1S/C12H14ClN5O2S2/c1-20-10(19)8-9(13)14-12(21-8)22-11-15-16-17-18(11)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyHQXURUPIRJFAHY-UHFFFAOYSA-N
XLogP3.23
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426606
[4-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-thiazol-5-yl]methanol
CID 80692727
methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 115383148
methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 133426789
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate
CID 133427296
methyl 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 79325850
methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 103894594
methyl 5-amino-6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylate
CID 114409394
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46639395
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate (CID 133426526) is methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2nnnn2C2CCCCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is HQXURUPIRJFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S2/c1-20-10(19)8-9(13)14-12(21-8)22-11-15-16-17-18(11)7-5-3-2-4-6-7/h7H,2-6H2,1H3.
What are the key properties of methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133426526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).