2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid

C19H16N2O6S2 — CID 168647749

IUPAC2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(SCC(=O)O)sc3c2)C=CC=C1
InChIInChI=1S/C19H16N2O6S2/c1-26-17(24)12-5-3-4-8-21(16(12)18(25)27-2)11-6-7-13-14(9-11)29-19(20-13)28-10-15(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyGIAHJSKHUZJISK-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.96
Rot. Bonds6

About 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid

2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid (PubChem CID 168647749) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
PubChem CID168647749
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Name2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(SCC(=O)O)sc3c2)C=CC=C1
InChIInChI=1S/C19H16N2O6S2/c1-26-17(24)12-5-3-4-8-21(16(12)18(25)27-2)11-6-7-13-14(9-11)29-19(20-13)28-10-15(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyGIAHJSKHUZJISK-UHFFFAOYSA-N
XLogP2.96
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
CID 168649506
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid (CID 168647749) is 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc3nc(SCC(=O)O)sc3c2)C=CC=C1.
What is the InChIKey of 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is GIAHJSKHUZJISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-26-17(24)12-5-3-4-8-21(16(12)18(25)27-2)11-6-7-13-14(9-11)29-19(20-13)28-10-15(22)23/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 168647749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).