N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide

C19H14Cl2N2O3S — CID 16848932

IUPACN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H14Cl2N2O3S/c1-4-9-23-16-13(20)6-7-14(21)17(16)27-19(23)22-18(24)12-10-11(25-2)5-8-15(12)26-3/h1,5-8,10H,9H2,2-3H3/b22-19-
InChIKeyAPTJCSJKEXPPHF-QOCHGBHMSA-N
MW421.31 g/mol
LogP4.40
Rot. Bonds4

About N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide (PubChem CID 16848932) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
PubChem CID16848932
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H14Cl2N2O3S/c1-4-9-23-16-13(20)6-7-14(21)17(16)27-19(23)22-18(24)12-10-11(25-2)5-8-15(12)26-3/h1,5-8,10H,9H2,2-3H3/b22-19-
InChIKeyAPTJCSJKEXPPHF-QOCHGBHMSA-N
XLogP4.40
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.40
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

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790
N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7590365
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849013
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045376
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849030
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937425
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848920
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 7590249
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848931

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide?
The IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide (CID 16848932) is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide.
What is the SMILES notation for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide?
The canonical SMILES for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide is C#CCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide?
The InChIKey is APTJCSJKEXPPHF-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-4-9-23-16-13(20)6-7-14(21)17(16)27-19(23)22-18(24)12-10-11(25-2)5-8-15(12)26-3/h1,5-8,10H,9H2,2-3H3/b22-19-.
What are the key properties of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide?
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide has a molecular weight of 421.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide is sourced from PubChem (CID 16848932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).