trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

C16H17N2O4S- — CID 6974913

IUPACtrans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccc2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C16H18N2O4S/c1-22-9-6-7-12-13(8-9)23-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11-/m0/s1
InChIKeyLTAPUMJJHUYFKI-QWRGUYRKSA-M
MW333.39 g/mol
LogP1.80
Rot. Bonds4

About trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6974913) has the molecular formula C16H17N2O4S- and a molecular weight of 333.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6974913
Molecular FormulaC16H17N2O4S-
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Nametrans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccc2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C16H18N2O4S/c1-22-9-6-7-12-13(8-9)23-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11-/m0/s1
InChIKeyLTAPUMJJHUYFKI-QWRGUYRKSA-M
XLogP1.80
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108799815
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 694579
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802
6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 121232631
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 125423668
N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42185894

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 6974913) is trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is COc1ccc2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])sc2c1.
What is the InChIKey of trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is LTAPUMJJHUYFKI-QWRGUYRKSA-M. The full InChI is InChI=1S/C16H18N2O4S/c1-22-9-6-7-12-13(8-9)23-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).