N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide

C16H12FN3OS2 — CID 43945863

IUPACN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cccc(F)c21
InChIInChI=1S/C16H12FN3OS2/c1-4-8-20-13-11(17)6-5-7-12(13)23-16(20)19-15(21)14-9(2)18-10(3)22-14/h1,5-7H,8H2,2-3H3/b19-16-
InChIKeyVMASNWSJOLVKHA-MNDPQUGUSA-N
MW345.42 g/mol
LogP3.29
Rot. Bonds2

About N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 43945863) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID43945863
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cccc(F)c21
InChIInChI=1S/C16H12FN3OS2/c1-4-8-20-13-11(17)6-5-7-12(13)23-16(20)19-15(21)14-9(2)18-10(3)22-14/h1,5-7H,8H2,2-3H3/b19-16-
InChIKeyVMASNWSJOLVKHA-MNDPQUGUSA-N
XLogP3.29
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-iodobenzamide
CID 5046210
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)acetamide
CID 40700323
2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945875
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937296
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43945349
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
7-ethoxy-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889892
2-benzylsulfanyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523518
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338
2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886274

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 43945863) is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide is C#CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is VMASNWSJOLVKHA-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c1-4-8-20-13-11(17)6-5-7-12(13)23-16(20)19-15(21)14-9(2)18-10(3)22-14/h1,5-7H,8H2,2-3H3/b19-16-.
What are the key properties of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 43945863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).