5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C15H7BrCl2N2OS2 — CID 43946141

IUPAC5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H7BrCl2N2OS2/c1-2-7-20-13-9(4-3-8(17)12(13)18)23-15(20)19-14(21)10-5-6-11(16)22-10/h1,3-6H,7H2/b19-15-
InChIKeyKJWWWRFWWXAGRR-CYVLTUHYSA-N
MW446.18 g/mol
LogP5.21
Rot. Bonds2

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

5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 43946141) has the molecular formula C15H7BrCl2N2OS2 and a molecular weight of 446.18 g/mol. Its IUPAC name is 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID43946141
Molecular FormulaC15H7BrCl2N2OS2
Molecular Weight446.18 g/mol
Exact Mass443.86
IUPAC Name5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H7BrCl2N2OS2/c1-2-7-20-13-9(4-3-8(17)12(13)18)23-15(20)19-14(21)10-5-6-11(16)22-10/h1,3-6H,7H2/b19-15-
InChIKeyKJWWWRFWWXAGRR-CYVLTUHYSA-N
XLogP5.21
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946340
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)-4-pentoxybenzamide
CID 43946316
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 40886496
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43946523

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 43946141) is 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is KJWWWRFWWXAGRR-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H7BrCl2N2OS2/c1-2-7-20-13-9(4-3-8(17)12(13)18)23-15(20)19-14(21)10-5-6-11(16)22-10/h1,3-6H,7H2/b19-15-.
What are the key properties of 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 446.18 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 43946141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).