N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

C17H10FIN2OS — CID 5046210

IUPACN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(F)c21
InChIInChI=1S/C17H10FIN2OS/c1-2-10-21-15-12(18)7-5-9-14(15)23-17(21)20-16(22)11-6-3-4-8-13(11)19/h1,3-9H,10H2/b20-17-
InChIKeyCSUFSRFWBPCDAP-JZJYNLBNSA-N
MW436.25 g/mol
LogP3.82
Rot. Bonds2

About N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (PubChem CID 5046210) has the molecular formula C17H10FIN2OS and a molecular weight of 436.25 g/mol. Its IUPAC name is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
PubChem CID5046210
Molecular FormulaC17H10FIN2OS
Molecular Weight436.25 g/mol
Exact Mass435.95
IUPAC NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(F)c21
InChIInChI=1S/C17H10FIN2OS/c1-2-10-21-15-12(18)7-5-9-14(15)23-17(21)20-16(22)11-6-3-4-8-13(11)19/h1,3-9H,10H2/b20-17-
InChIKeyCSUFSRFWBPCDAP-JZJYNLBNSA-N
XLogP3.82
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43945863
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
2-benzylsulfanyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523518
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 2104662
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43945349
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
2-fluoro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151133
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (CID 5046210) is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.
What is the SMILES notation for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The canonical SMILES for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The InChIKey is CSUFSRFWBPCDAP-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H10FIN2OS/c1-2-10-21-15-12(18)7-5-9-14(15)23-17(21)20-16(22)11-6-3-4-8-13(11)19/h1,3-9H,10H2/b20-17-.
What are the key properties of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide has a molecular weight of 436.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is sourced from PubChem (CID 5046210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).