(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate

C18H19N2O4S- — CID 7157597

IUPAC(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc2nc(NC(=O)[C@@H]3CC(C)=CC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-,13+/m0/s1
InChIKeyXZUYZIXPQIPGSG-QWHCGFSZSA-M
MW359.43 g/mol
LogP2.36
Rot. Bonds5

About (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 7157597) has the molecular formula C18H19N2O4S- and a molecular weight of 359.43 g/mol. Its IUPAC name is (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID7157597
Molecular FormulaC18H19N2O4S-
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc2nc(NC(=O)[C@@H]3CC(C)=CC[C@@H]3C(=O)[O-])sc2c1
InChIInChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-,13+/m0/s1
InChIKeyXZUYZIXPQIPGSG-QWHCGFSZSA-M
XLogP2.36
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 3294486
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
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 694579
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
potassium 2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]acetate
CID 46841924
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
N-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 18071816
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate (CID 7157597) is (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate is CCOc1ccc2nc(NC(=O)[C@@H]3CC(C)=CC[C@@H]3C(=O)[O-])sc2c1.
What is the InChIKey of (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is XZUYZIXPQIPGSG-QWHCGFSZSA-M. The full InChI is InChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7157597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).