(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C25H17BrN2O2S2 — CID 126341650

IUPAC(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C25H17BrN2O2S2/c26-19-12-15(13-21-23(29)22(24(27)32-21)25-28-10-11-31-25)8-9-20(19)30-14-17-6-3-5-16-4-1-2-7-18(16)17/h1-13,22,27H,14H2/b21-13-,27-24-/t22-/m0/s1
InChIKeyJFTMPLHCBGBCNW-SNQAQJEMSA-N
MW521.46 g/mol
LogP7.06
Rot. Bonds5

About (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 126341650) has the molecular formula C25H17BrN2O2S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID126341650
Molecular FormulaC25H17BrN2O2S2
Molecular Weight521.46 g/mol
Exact Mass519.99
IUPAC Name(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C25H17BrN2O2S2/c26-19-12-15(13-21-23(29)22(24(27)32-21)25-28-10-11-31-25)8-9-20(19)30-14-17-6-3-5-16-4-1-2-7-18(16)17/h1-13,22,27H,14H2/b21-13-,27-24-/t22-/m0/s1
InChIKeyJFTMPLHCBGBCNW-SNQAQJEMSA-N
XLogP7.06
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343188
2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3253277
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777680
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124577320
2-[4-[[5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4997159
2-[2-bromo-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 124576422
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 126341650) is (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)[C@@H]1c1nccs1.
What is the InChIKey of (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is JFTMPLHCBGBCNW-SNQAQJEMSA-N. The full InChI is InChI=1S/C25H17BrN2O2S2/c26-19-12-15(13-21-23(29)22(24(27)32-21)25-28-10-11-31-25)8-9-20(19)30-14-17-6-3-5-16-4-1-2-7-18(16)17/h1-13,22,27H,14H2/b21-13-,27-24-/t22-/m0/s1.
What are the key properties of (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 521.46 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 126341650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).