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

C29H22N2O4S — CID 134391387

IUPAC2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C29H22N2O4S/c32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27/h1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33)
InChIKeyKUWSOGUVXDPZJF-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.13
Rot. Bonds3

About 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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-oxo-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 134391387) has the molecular formula C29H22N2O4S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
PubChem CID134391387
Molecular FormulaC29H22N2O4S
Molecular Weight494.57 g/mol
Exact Mass494.13
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C29H22N2O4S/c32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27/h1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33)
InChIKeyKUWSOGUVXDPZJF-UHFFFAOYSA-N
XLogP6.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid (CID 134391387) is 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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-oxo-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-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid is O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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 KUWSOGUVXDPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4S/c32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27/h1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33).
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-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-oxo-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 494.57 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 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-oxo-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 134391387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).