2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

C17H16ClN5O3S2 — CID 17048047

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
SMILESCc1cccc(Cl)c1COc1ccc(/C=N/NC(=O)CSc2nnc(N)s2)o1
InChIInChI=1S/C17H16ClN5O3S2/c1-10-3-2-4-13(18)12(10)8-25-15-6-5-11(26-15)7-20-21-14(24)9-27-17-23-22-16(19)28-17/h2-7H,8-9H2,1H3,(H2,19,22)(H,21,24)/b20-7+
InChIKeyBTAPFRMVFIMRKE-IFRROFPPSA-N
MW437.93 g/mol
LogP3.50
Rot. Bonds8

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (PubChem CID 17048047) has the molecular formula C17H16ClN5O3S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
PubChem CID17048047
Molecular FormulaC17H16ClN5O3S2
Molecular Weight437.93 g/mol
Exact Mass437.04
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
SMILESCc1cccc(Cl)c1COc1ccc(/C=N/NC(=O)CSc2nnc(N)s2)o1
InChIInChI=1S/C17H16ClN5O3S2/c1-10-3-2-4-13(18)12(10)8-25-15-6-5-11(26-15)7-20-21-14(24)9-27-17-23-22-16(19)28-17/h2-7H,8-9H2,1H3,(H2,19,22)(H,21,24)/b20-7+
InChIKeyBTAPFRMVFIMRKE-IFRROFPPSA-N
XLogP3.50
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 17048004
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19204425
N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17048048
N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98454739
2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 28821780
4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
CID 28821792
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 3800802
2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 19204378
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19204523
N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 41177676

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (CID 17048047) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is Cc1cccc(Cl)c1COc1ccc(/C=N/NC(=O)CSc2nnc(N)s2)o1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The InChIKey is BTAPFRMVFIMRKE-IFRROFPPSA-N. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-10-3-2-4-13(18)12(10)8-25-15-6-5-11(26-15)7-20-21-14(24)9-27-17-23-22-16(19)28-17/h2-7H,8-9H2,1H3,(H2,19,22)(H,21,24)/b20-7+.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide has a molecular weight of 437.93 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 17048047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).