2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C17H8Cl4N2OS — CID 43946180

IUPAC2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H8Cl4N2OS/c1-2-7-23-15-13(6-5-12(20)14(15)21)25-17(23)22-16(24)10-8-9(18)3-4-11(10)19/h1,3-6,8H,7H2/b22-17-
InChIKeyJYRTUIKGSKLAGU-XLNRJJMWSA-N
MW430.14 g/mol
LogP5.69
Rot. Bonds2

About 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946180) has the molecular formula C17H8Cl4N2OS and a molecular weight of 430.14 g/mol. Its IUPAC name is 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43946180
Molecular FormulaC17H8Cl4N2OS
Molecular Weight430.14 g/mol
Exact Mass427.91
IUPAC Name2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H8Cl4N2OS/c1-2-7-23-15-13(6-5-12(20)14(15)21)25-17(23)22-16(24)10-8-9(18)3-4-11(10)19/h1,3-6,8H,7H2/b22-17-
InChIKeyJYRTUIKGSKLAGU-XLNRJJMWSA-N
XLogP5.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.14
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946340
2,4-dichloro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5067546
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
2,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4189411
methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946180) is 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JYRTUIKGSKLAGU-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H8Cl4N2OS/c1-2-7-23-15-13(6-5-12(20)14(15)21)25-17(23)22-16(24)10-8-9(18)3-4-11(10)19/h1,3-6,8H,7H2/b22-17-.
What are the key properties of 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 430.14 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).