2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C19H18ClFN2O2S — CID 43980474

IUPAC2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H18ClFN2O2S/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-5-4-13(21)10-15(14)20/h4-5,8-10H,6-7H2,1-3H3/b22-19-
InChIKeyVBXMROCXNHCQBJ-QOCHGBHMSA-N
MW392.88 g/mol
LogP4.50
Rot. Bonds4

About 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43980474) has the molecular formula C19H18ClFN2O2S and a molecular weight of 392.88 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID43980474
Molecular FormulaC19H18ClFN2O2S
Molecular Weight392.88 g/mol
Exact Mass392.08
IUPAC Name2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H18ClFN2O2S/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-5-4-13(21)10-15(14)20/h4-5,8-10H,6-7H2,1-3H3/b22-19-
InChIKeyVBXMROCXNHCQBJ-QOCHGBHMSA-N
XLogP4.50
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 43938460
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
2,4-dichloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5079939
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
2,4-dichloro-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979791
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 43979881
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4189405
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7524965
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 43980474) is 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is VBXMROCXNHCQBJ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18ClFN2O2S/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-5-4-13(21)10-15(14)20/h4-5,8-10H,6-7H2,1-3H3/b22-19-.
What are the key properties of 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 392.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43980474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).