N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide

C25H18N2O4S — CID 110876891

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide
SMILESC#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-3-14-31-19-10-8-17(9-11-19)23(28)16-4-6-18(7-5-16)24(29)27-25-26-21-13-12-20(30-2)15-22(21)32-25/h1,4-13,15H,14H2,2H3,(H,26,27,29)
InChIKeyNWSZMBDPBUPCIO-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.80
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide (PubChem CID 110876891) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide
PubChem CID110876891
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide
SMILESC#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-3-14-31-19-10-8-17(9-11-19)23(28)16-4-6-18(7-5-16)24(29)27-25-26-21-13-12-20(30-2)15-22(21)32-25/h1,4-13,15H,14H2,2H3,(H,26,27,29)
InChIKeyNWSZMBDPBUPCIO-UHFFFAOYSA-N
XLogP4.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide (CID 110876891) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide is C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide?
The InChIKey is NWSZMBDPBUPCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-3-14-31-19-10-8-17(9-11-19)23(28)16-4-6-18(7-5-16)24(29)27-25-26-21-13-12-20(30-2)15-22(21)32-25/h1,4-13,15H,14H2,2H3,(H,26,27,29).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide has a molecular weight of 442.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide is sourced from PubChem (CID 110876891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).