2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate

C20H17N2O5S2- — CID 166768092

IUPAC2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
SMILESO=C(O)CC1(C(=O)NCc2nc3c(S(=O)[O-])cccc3s2)Cc2ccccc2C1
InChIInChI=1S/C20H18N2O5S2/c23-17(24)10-20(8-12-4-1-2-5-13(12)9-20)19(25)21-11-16-22-18-14(28-16)6-3-7-15(18)29(26)27/h1-7H,8-11H2,(H,21,25)(H,23,24)(H,26,27)/p-1
InChIKeyFRNVXGHFLMEFNO-UHFFFAOYSA-M
MW429.50 g/mol
LogP2.41
Rot. Bonds6

About 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate

2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate (PubChem CID 166768092) has the molecular formula C20H17N2O5S2- and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate.

Molecular Properties

Compound Name2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
PubChem CID166768092
Molecular FormulaC20H17N2O5S2-
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC Name2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
SMILESO=C(O)CC1(C(=O)NCc2nc3c(S(=O)[O-])cccc3s2)Cc2ccccc2C1
InChIInChI=1S/C20H18N2O5S2/c23-17(24)10-20(8-12-4-1-2-5-13(12)9-20)19(25)21-11-16-22-18-14(28-16)6-3-7-15(18)29(26)27/h1-7H,8-11H2,(H,21,25)(H,23,24)(H,26,27)/p-1
InChIKeyFRNVXGHFLMEFNO-UHFFFAOYSA-M
XLogP2.41
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 156777420
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433159
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516
2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452073
2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338773
2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469352
2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 166768120
1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
CID 156863377
2-[2-[(5-methyl-1-benzofuran-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337241

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?
The IUPAC name of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate (CID 166768092) is 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate.
What is the SMILES notation for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?
The canonical SMILES for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate is O=C(O)CC1(C(=O)NCc2nc3c(S(=O)[O-])cccc3s2)Cc2ccccc2C1.
What is the InChIKey of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?
The InChIKey is FRNVXGHFLMEFNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O5S2/c23-17(24)10-20(8-12-4-1-2-5-13(12)9-20)19(25)21-11-16-22-18-14(28-16)6-3-7-15(18)29(26)27/h1-7H,8-11H2,(H,21,25)(H,23,24)(H,26,27)/p-1.
What are the key properties of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?
2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate has a molecular weight of 429.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate is sourced from PubChem (CID 166768092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).