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

C21H20N2O3S — CID 40694401

IUPACN-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(OC)c2OC)sc2c(C)ccc(C)c21
InChIInChI=1S/C21H20N2O3S/c1-6-12-23-17-13(2)10-11-14(3)19(17)27-21(23)22-20(24)15-8-7-9-16(25-4)18(15)26-5/h1,7-11H,12H2,2-5H3/b22-21-
InChIKeyFGQABKDHPRSXBG-DQRAZIAOSA-N
MW380.47 g/mol
LogP3.71
Rot. Bonds4

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

N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide (PubChem CID 40694401) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
PubChem CID40694401
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(OC)c2OC)sc2c(C)ccc(C)c21
InChIInChI=1S/C21H20N2O3S/c1-6-12-23-17-13(2)10-11-14(3)19(17)27-21(23)22-20(24)15-8-7-9-16(25-4)18(15)26-5/h1,7-11H,12H2,2-5H3/b22-21-
InChIKeyFGQABKDHPRSXBG-DQRAZIAOSA-N
XLogP3.71
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.71
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

2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852004
2,6-dimethoxy-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152680
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
methyl 2-[2-(2,3-dimethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40508387
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
CID 40694396
2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886274
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 43946043
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005071
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848932
N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7590365

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide?
The IUPAC name of N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide (CID 40694401) is N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide is C#CCn1/c(=N/C(=O)c2cccc(OC)c2OC)sc2c(C)ccc(C)c21.
What is the InChIKey of N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide?
The InChIKey is FGQABKDHPRSXBG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-6-12-23-17-13(2)10-11-14(3)19(17)27-21(23)22-20(24)15-8-7-9-16(25-4)18(15)26-5/h1,7-11H,12H2,2-5H3/b22-21-.
What are the key properties of N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide?
N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide has a molecular weight of 380.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide is sourced from PubChem (CID 40694401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).