3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C19H14N2O3S2 — CID 40694980

IUPAC3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H14N2O3S2/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)26-19(21)20-18(22)12-5-4-6-13(8-12)25-2/h1,4-6,8-10H,7,11H2,2H3/b20-19-
InChIKeyXWBYGTVAWIYXTN-VXPUYCOJSA-N
MW382.47 g/mol
LogP3.53
Rot. Bonds3

About 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 40694980) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID40694980
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Name3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H14N2O3S2/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)26-19(21)20-18(22)12-5-4-6-13(8-12)25-2/h1,4-6,8-10H,7,11H2,2H3/b20-19-
InChIKeyXWBYGTVAWIYXTN-VXPUYCOJSA-N
XLogP3.53
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
4-tert-butyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006699
7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
CID 40889706
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)imidazo[1,2-a]pyridine-3-carboxamide
CID 43945959

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 40694980) is 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is XWBYGTVAWIYXTN-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)26-19(21)20-18(22)12-5-4-6-13(8-12)25-2/h1,4-6,8-10H,7,11H2,2H3/b20-19-.
What are the key properties of 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 382.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 40694980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).