N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide

C18H13N3O2S — CID 90549689

IUPACN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C18H13N3O2S/c19-17(22)13-5-3-12(4-6-13)2-1-9-20-18(23)14-7-8-15-16(10-14)24-11-21-15/h3-8,10-11H,9H2,(H2,19,22)(H,20,23)
InChIKeyNYVPNWSUAGBGEQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.18
Rot. Bonds3

About N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 90549689) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
PubChem CID90549689
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C18H13N3O2S/c19-17(22)13-5-3-12(4-6-13)2-1-9-20-18(23)14-7-8-15-16(10-14)24-11-21-15/h3-8,10-11H,9H2,(H2,19,22)(H,20,23)
InChIKeyNYVPNWSUAGBGEQ-UHFFFAOYSA-N
XLogP2.18
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90549925
N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 154577575
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide (CID 90549689) is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide is NC(=O)c1ccc(C#CCNC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is NYVPNWSUAGBGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-17(22)13-5-3-12(4-6-13)2-1-9-20-18(23)14-7-8-15-16(10-14)24-11-21-15/h3-8,10-11H,9H2,(H2,19,22)(H,20,23).
What are the key properties of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90549689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).