(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol

C20H22FN3O2S2 — CID 170118489

IUPAC(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol
SMILESC=N/C(=C(\C(=C)S)c1ccc(F)cc1OCCOC)c1nc2c(s1)CNCC2
InChIInChI=1S/C20H22FN3O2S2/c1-12(27)18(14-5-4-13(21)10-16(14)26-9-8-25-3)19(22-2)20-24-15-6-7-23-11-17(15)28-20/h4-5,10,23,27H,1-2,6-9,11H2,3H3/b19-18+
InChIKeyFWCQITWDGAIRCM-VHEBQXMUSA-N
MW419.55 g/mol
LogP3.97
Rot. Bonds8

About (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol

(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol (PubChem CID 170118489) has the molecular formula C20H22FN3O2S2 and a molecular weight of 419.55 g/mol. Its IUPAC name is (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol.

Molecular Properties

Compound Name(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol
PubChem CID170118489
Molecular FormulaC20H22FN3O2S2
Molecular Weight419.55 g/mol
Exact Mass419.11
IUPAC Name(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol
SMILESC=N/C(=C(\C(=C)S)c1ccc(F)cc1OCCOC)c1nc2c(s1)CNCC2
InChIInChI=1S/C20H22FN3O2S2/c1-12(27)18(14-5-4-13(21)10-16(14)26-9-8-25-3)19(22-2)20-24-15-6-7-23-11-17(15)28-20/h4-5,10,23,27H,1-2,6-9,11H2,3H3/b19-18+
InChIKeyFWCQITWDGAIRCM-VHEBQXMUSA-N
XLogP3.97
TPSA55.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol?
The IUPAC name of (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol (CID 170118489) is (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol.
What is the SMILES notation for (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol?
The canonical SMILES for (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol is C=N/C(=C(\C(=C)S)c1ccc(F)cc1OCCOC)c1nc2c(s1)CNCC2.
What is the InChIKey of (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol?
The InChIKey is FWCQITWDGAIRCM-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H22FN3O2S2/c1-12(27)18(14-5-4-13(21)10-16(14)26-9-8-25-3)19(22-2)20-24-15-6-7-23-11-17(15)28-20/h4-5,10,23,27H,1-2,6-9,11H2,3H3/b19-18+.
What are the key properties of (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol?
(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol has a molecular weight of 419.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol is sourced from PubChem (CID 170118489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).