(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide

C27H26N10O3S — CID 135581556

IUPAC(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide
SMILESCCOc1cc(C2=NN(C(=O)c3sc(-c4ccc(N/N=C(/C#N)c5nn[nH]n5)cc4)nc3C)CCC2)ccc1OC
InChIInChI=1S/C27H26N10O3S/c1-4-40-23-14-18(9-12-22(23)39-3)20-6-5-13-37(34-20)27(38)24-16(2)29-26(41-24)17-7-10-19(11-8-17)30-31-21(15-28)25-32-35-36-33-25/h7-12,14,30H,4-6,13H2,1-3H3,(H,32,33,35,36)/b31-21-
InChIKeyIMDYYVIDEIZTSQ-YQYKVWLJSA-N
MW570.64 g/mol
LogP4.02
Rot. Bonds9

About (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide

(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide (PubChem CID 135581556) has the molecular formula C27H26N10O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide.

Molecular Properties

Compound Name(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide
PubChem CID135581556
Molecular FormulaC27H26N10O3S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC Name(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide
SMILESCCOc1cc(C2=NN(C(=O)c3sc(-c4ccc(N/N=C(/C#N)c5nn[nH]n5)cc4)nc3C)CCC2)ccc1OC
InChIInChI=1S/C27H26N10O3S/c1-4-40-23-14-18(9-12-22(23)39-3)20-6-5-13-37(34-20)27(38)24-16(2)29-26(41-24)17-7-10-19(11-8-17)30-31-21(15-28)25-32-35-36-33-25/h7-12,14,30H,4-6,13H2,1-3H3,(H,32,33,35,36)/b31-21-
InChIKeyIMDYYVIDEIZTSQ-YQYKVWLJSA-N
XLogP4.02
TPSA166.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide?
The IUPAC name of (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide (CID 135581556) is (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide.
What is the SMILES notation for (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide?
The canonical SMILES for (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide is CCOc1cc(C2=NN(C(=O)c3sc(-c4ccc(N/N=C(/C#N)c5nn[nH]n5)cc4)nc3C)CCC2)ccc1OC.
What is the InChIKey of (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide?
The InChIKey is IMDYYVIDEIZTSQ-YQYKVWLJSA-N. The full InChI is InChI=1S/C27H26N10O3S/c1-4-40-23-14-18(9-12-22(23)39-3)20-6-5-13-37(34-20)27(38)24-16(2)29-26(41-24)17-7-10-19(11-8-17)30-31-21(15-28)25-32-35-36-33-25/h7-12,14,30H,4-6,13H2,1-3H3,(H,32,33,35,36)/b31-21-.
What are the key properties of (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide?
(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide has a molecular weight of 570.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide is sourced from PubChem (CID 135581556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).