2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid

C29H23N3O3S — CID 134391400

IUPAC2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
SMILES[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34)/b30-27-
InChIKeyAGLIOFDJLXHLLC-IKPAITLHSA-N
MW493.59 g/mol
LogP6.25
Rot. Bonds3

About 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid

2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid (PubChem CID 134391400) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
PubChem CID134391400
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
SMILES[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34)/b30-27-
InChIKeyAGLIOFDJLXHLLC-IKPAITLHSA-N
XLogP6.25
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid (CID 134391400) is 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid is [H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid?
The InChIKey is AGLIOFDJLXHLLC-IKPAITLHSA-N. The full InChI is InChI=1S/C29H23N3O3S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34)/b30-27-.
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid?
2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid has a molecular weight of 493.59 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid is sourced from PubChem (CID 134391400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).