5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C19H21N3OS3 — CID 983914

IUPAC5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C19H21N3OS3/c1-3-9-22-18(23)16-14-7-5-4-6-8-15(14)26-17(16)21-19(22)25-11-13-10-24-12(2)20-13/h3,10H,1,4-9,11H2,2H3
InChIKeyOPCWOZQGKPSMFC-UHFFFAOYSA-N
MW403.60 g/mol
LogP4.97
Rot. Bonds5

About 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 983914) has the molecular formula C19H21N3OS3 and a molecular weight of 403.60 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID983914
Molecular FormulaC19H21N3OS3
Molecular Weight403.60 g/mol
Exact Mass403.08
IUPAC Name5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C19H21N3OS3/c1-3-9-22-18(23)16-14-7-5-4-6-8-15(14)26-17(16)21-19(22)25-11-13-10-24-12(2)20-13/h3,10H,1,4-9,11H2,2H3
InChIKeyOPCWOZQGKPSMFC-UHFFFAOYSA-N
XLogP4.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 983916
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2084568
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
7-Methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3846110
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4881247
2-[(Dimethylamino)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-one
CID 2086939
10-[(4-Methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2532727
5,6-dimethyl-2-(((2-methylthiazol-4-yl)methyl)thio)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 984009
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 1278672
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 2190900
3-[[2-(4-Propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 38861806
3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 983899

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 983914) is 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is OPCWOZQGKPSMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS3/c1-3-9-22-18(23)16-14-7-5-4-6-8-15(14)26-17(16)21-19(22)25-11-13-10-24-12(2)20-13/h3,10H,1,4-9,11H2,2H3.
What are the key properties of 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 403.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 983914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).