(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane

C22H27N3O3S — CID 156716546

IUPAC(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane
SMILESC=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)O)n2)c[nH]c1C.CCC
InChIInChI=1S/C19H19N3O3S.C3H8/c1-4-5-6-15-13(3)21-9-16(15)17-10-26-18(22-17)12(2)7-14(19(24)25)8-20-11-23;1-3-2/h4-11,21H,1H2,2-3H3,(H,20,23)(H,24,25);3H2,1-2H3/b6-5-,12-7+,14-8+;
InChIKeyUTSKTOYWZHFRAK-MFUFSKJMSA-N
MW413.54 g/mol
LogP5.18
Rot. Bonds8

About (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane

(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane (PubChem CID 156716546) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane.

Molecular Properties

Compound Name(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane
PubChem CID156716546
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane
SMILESC=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)O)n2)c[nH]c1C.CCC
InChIInChI=1S/C19H19N3O3S.C3H8/c1-4-5-6-15-13(3)21-9-16(15)17-10-26-18(22-17)12(2)7-14(19(24)25)8-20-11-23;1-3-2/h4-11,21H,1H2,2-3H3,(H,20,23)(H,24,25);3H2,1-2H3/b6-5-,12-7+,14-8+;
InChIKeyUTSKTOYWZHFRAK-MFUFSKJMSA-N
XLogP5.18
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane?
The IUPAC name of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane (CID 156716546) is (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane.
What is the SMILES notation for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane?
The canonical SMILES for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane is C=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)O)n2)c[nH]c1C.CCC.
What is the InChIKey of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane?
The InChIKey is UTSKTOYWZHFRAK-MFUFSKJMSA-N. The full InChI is InChI=1S/C19H19N3O3S.C3H8/c1-4-5-6-15-13(3)21-9-16(15)17-10-26-18(22-17)12(2)7-14(19(24)25)8-20-11-23;1-3-2/h4-11,21H,1H2,2-3H3,(H,20,23)(H,24,25);3H2,1-2H3/b6-5-,12-7+,14-8+;.
What are the key properties of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane?
(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane has a molecular weight of 413.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane is sourced from PubChem (CID 156716546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).