ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate

C17H18N4O4S2 — CID 4181506

IUPACethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIInChI=1S/C17H18N4O4S2/c1-2-25-15(24)11-5-7-12(8-6-11)18-14(23)10-26-17-20-21-9-3-4-13(22)19-16(21)27-17/h5-8H,2-4,9-10H2,1H3,(H,18,23)
InChIKeyHXLFBBXWXAZXSI-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.53
Rot. Bonds5

About ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4181506) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID4181506
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Nameethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIInChI=1S/C17H18N4O4S2/c1-2-25-15(24)11-5-7-12(8-6-11)18-14(23)10-26-17-20-21-9-3-4-13(22)19-16(21)27-17/h5-8H,2-4,9-10H2,1H3,(H,18,23)
InChIKeyHXLFBBXWXAZXSI-UHFFFAOYSA-N
XLogP2.53
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
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CID 135408406
methyl 4-[2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl}sulfanyl)acetamido]benzoate
CID 24892565
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
butyl 4-[({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]sulfanyl}acetyl)amino]benzoate
CID 135449235
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
Ethyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoylamino)benzoate
CID 324933
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286
Methyl 4-({[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 1308533
Butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 2630185
ethyl 4-[({[1-(3-hydroxypropyl)-1H-tetrazol-5-yl]thio}acetyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 4181506) is ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1.
What is the InChIKey of ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is HXLFBBXWXAZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-2-25-15(24)11-5-7-12(8-6-11)18-14(23)10-26-17-20-21-9-3-4-13(22)19-16(21)27-17/h5-8H,2-4,9-10H2,1H3,(H,18,23).
What are the key properties of ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 406.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4181506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).