(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C17H13NOS2 — CID 2297015

IUPAC(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2cccc3ccccc23)C(=O)S1
InChIInChI=1S/C17H13NOS2/c1-2-10-20-17-18-15(16(19)21-17)11-13-8-5-7-12-6-3-4-9-14(12)13/h2-9,11H,1,10H2/b15-11-
InChIKeyRBLVJHALOAFHAY-PTNGSMBKSA-N
MW311.43 g/mol
LogP4.73
Rot. Bonds3

About (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2297015) has the molecular formula C17H13NOS2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2297015
Molecular FormulaC17H13NOS2
Molecular Weight311.43 g/mol
Exact Mass311.04
IUPAC Name(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2cccc3ccccc23)C(=O)S1
InChIInChI=1S/C17H13NOS2/c1-2-10-20-17-18-15(16(19)21-17)11-13-8-5-7-12-6-3-4-9-14(12)13/h2-9,11H,1,10H2/b15-11-
InChIKeyRBLVJHALOAFHAY-PTNGSMBKSA-N
XLogP4.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2297015) is (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=N/C(=C\c2cccc3ccccc23)C(=O)S1.
What is the InChIKey of (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is RBLVJHALOAFHAY-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H13NOS2/c1-2-10-20-17-18-15(16(19)21-17)11-13-8-5-7-12-6-3-4-9-14(12)13/h2-9,11H,1,10H2/b15-11-.
What are the key properties of (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 311.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2297015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).