(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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Related Compounds

4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217
4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923270
(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2299325
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 26367208
2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610965
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
CID 6385639

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).