2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C18H19N3O3S2 — CID 3240245

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21
InChIInChI=1S/C18H19N3O3S2/c1-2-7-21-14-5-3-4-6-15(14)26-18(21)19-16(22)12-25-13-17(23)20-8-10-24-11-9-20/h1,3-6H,7-13H2/b19-18-
InChIKeyNCJPXLRPEIAGGQ-HNENSFHCSA-N
MW389.50 g/mol
LogP1.36
Rot. Bonds5

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3240245) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID3240245
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21
InChIInChI=1S/C18H19N3O3S2/c1-2-7-21-14-5-3-4-6-15(14)26-18(21)19-16(22)12-25-13-17(23)20-8-10-24-11-9-20/h1,3-6H,7-13H2/b19-18-
InChIKeyNCJPXLRPEIAGGQ-HNENSFHCSA-N
XLogP1.36
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.36
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

(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3242753
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
CID 3604296
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356
2-((2-morpholino-2-oxoethyl)thio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155101
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-morpholino-2-oxoethyl)thio)acetamide
CID 3237163
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
Ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 3237774
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 3239004
S-(2-{[(2Z)-6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl) ethanethioate
CID 3244663
Methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485668

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3240245) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is NCJPXLRPEIAGGQ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-2-7-21-14-5-3-4-6-15(14)26-18(21)19-16(22)12-25-13-17(23)20-8-10-24-11-9-20/h1,3-6H,7-13H2/b19-18-.
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 389.50 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3240245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).