1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid

C18H22N2O6S — CID 120538658

IUPAC1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCCC3)cc2S1(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-2-20-16(22)13-8-7-12(11-14(13)27(20,25)26)15(21)19-18(17(23)24)9-5-3-4-6-10-18/h7-8,11H,2-6,9-10H2,1H3,(H,19,21)(H,23,24)
InChIKeyGPLAHLYOGMANNH-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.76
Rot. Bonds4

About 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 120538658) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID120538658
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCCC3)cc2S1(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-2-20-16(22)13-8-7-12(11-14(13)27(20,25)26)15(21)19-18(17(23)24)9-5-3-4-6-10-18/h7-8,11H,2-6,9-10H2,1H3,(H,19,21)(H,23,24)
InChIKeyGPLAHLYOGMANNH-UHFFFAOYSA-N
XLogP1.76
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119514890
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119206140
2-ethyl-6-(2-ethylpiperidine-1-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 87023575
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 98786378

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 120538658) is 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid is CCN1C(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCCC3)cc2S1(=O)=O.
What is the InChIKey of 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is GPLAHLYOGMANNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-2-20-16(22)13-8-7-12(11-14(13)27(20,25)26)15(21)19-18(17(23)24)9-5-3-4-6-10-18/h7-8,11H,2-6,9-10H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).