(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine

C19H23FN6OS — CID 129221317

IUPAC(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N3CC4CN(C)CC4C3)s2)c(OC)c1
InChIInChI=1S/C19H23FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12(5-21)6-22/h3-6,13-14,21H,7-10,22H2,1-2H3/b12-6+,21-5+
InChIKeyNQFQJLDTZJJZGW-QYFIEHNBSA-N
MW402.50 g/mol
LogP2.30
Rot. Bonds5

About (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine

(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine (PubChem CID 129221317) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine
PubChem CID129221317
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N3CC4CN(C)CC4C3)s2)c(OC)c1
InChIInChI=1S/C19H23FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12(5-21)6-22/h3-6,13-14,21H,7-10,22H2,1-2H3/b12-6+,21-5+
InChIKeyNQFQJLDTZJJZGW-QYFIEHNBSA-N
XLogP2.30
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine (CID 129221317) is (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N3CC4CN(C)CC4C3)s2)c(OC)c1.
What is the InChIKey of (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine?
The InChIKey is NQFQJLDTZJJZGW-QYFIEHNBSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12(5-21)6-22/h3-6,13-14,21H,7-10,22H2,1-2H3/b12-6+,21-5+.
What are the key properties of (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine?
(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine has a molecular weight of 402.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 129221317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).